most citedAdvancing Natural Orbital Functional Calculations Through Deep Learning-Inspired Techniques for Large-Scale Strongly Correlated Electron Systems

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physics.chem-ph2025

DoNOF 2.0: A modern Open-Source Electronic Structure Program for Natural Orbital Functionals

Juan Felipe Huan Lew-Yee, Ion Mitxelena, Jorge M. del Campo +1

In this work, we present the second version of the Donostia Natural Orbital Functional Software, an open-source program for natural orbital functional calculations. The new release…